1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride

C18H17BrClNO — CID 53422197

IUPAC1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride
SMILESCN(C)CC(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl
InChIInChI=1S/C18H16BrNO.ClH/c1-20(2)11-18(21)13-8-7-12-10-17(19)15-6-4-3-5-14(15)16(12)9-13;/h3-10H,11H2,1-2H3;1H
InChIKeySOARZQFQQBUDKZ-UHFFFAOYSA-N
MW378.70 g/mol
LogP4.92
Rot. Bonds3

About 1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride

1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride (PubChem CID 53422197) has the molecular formula C18H17BrClNO and a molecular weight of 378.70 g/mol. Its IUPAC name is 1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride
PubChem CID53422197
Molecular FormulaC18H17BrClNO
Molecular Weight378.70 g/mol
Exact Mass377.02
IUPAC Name1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride
SMILESCN(C)CC(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl
InChIInChI=1S/C18H16BrNO.ClH/c1-20(2)11-18(21)13-8-7-12-10-17(19)15-6-4-3-5-14(15)16(12)9-13;/h3-10H,11H2,1-2H3;1H
InChIKeySOARZQFQQBUDKZ-UHFFFAOYSA-N
XLogP4.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.70
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride?
The IUPAC name of 1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride (CID 53422197) is 1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride?
The canonical SMILES for 1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride is CN(C)CC(=O)c1ccc2cc(Br)c3ccccc3c2c1.Cl.
What is the InChIKey of 1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride?
The InChIKey is SOARZQFQQBUDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO.ClH/c1-20(2)11-18(21)13-8-7-12-10-17(19)15-6-4-3-5-14(15)16(12)9-13;/h3-10H,11H2,1-2H3;1H.
What are the key properties of 1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride?
1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride has a molecular weight of 378.70 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromophenanthren-3-yl)-2-(dimethylamino)ethanone;hydrochloride is sourced from PubChem (CID 53422197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).